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学科主题: 物理化学
题名: Acene-Modified Triphenylamine Dyes for Dye-Sensitized Solar Cells: A Computational Study
作者: Fan, Wenjie1;  Tan, Dazhi2;  Deng, Wei-Qiao1
通讯作者: 邓伟侨
关键词: acenes ;  density functional calculations ;  dyes ;  pigments ;  sensitizers ;  solar cells
刊名: CHEMPHYSCHEM
发表日期: 2012-06-04
DOI: 10.1002/cphc.201200064
卷: 13, 期:8, 页:2051-2060
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 11T4
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: A series of metal-free acene-modified triphenylamine dyes (benzene to pentacene, denoted as TPA-AC1 to TPA-AC5) are investigated as organic sensitizers for application in dye-sensitized solar cells (DSSCs). A combination of density functional theory (DFT), density functional tight-binding (DFTB), and time-dependent DFT (TDDFT) approaches is employed. The effects of acene units on the spectra and electrochemical properties of the acene-modified TPA organic dyes are demonstrated. The dye/(TiO2)46 anatase nanoparticle systems are also simulated to show the electronic structures at the interface. The results show that from TPA-AC1 to TPA-AC5 with increasing sizes of the acenes, the absorption and fluorescence spectra are systematically broadened and red-shifted, but the oscillator strength and electron injection properties are reduced. The molecular orbital contributions show increasing localization on the bridging acene units from TPA-AC1 to TPA-AC5. From the theoretical examination of some key parameters including free enthalpy related to the electron injection, light-harvesting efficiency, and the shift of semiconductor conduction band, TPA-AC3 with an anthracene moiety demonstrates a balance of the above crucial factors. TPA-AC3 is expected to be a promising dye with desirable energetic and spectroscopic parameters in the DSSC field, which is consistent with recent experimental work. This study is expected to deepen our understanding of TPA-based organic dyes and assist the molecular design of new metal-free dyes for the further optimization of DSSCs.
关键词[WOS]: HIGH-EFFICIENCY ;  ORGANIC-DYES ;  MOLECULAR DESIGN ;  PARAMETERS ;  EXCHANGE ;  TDDFT ;  DFT ;  PERFORMANCE ;  ABSORPTION ;  ELECTRODES
语种: 英语
WOS记录号: WOS:000304439600011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118032
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Dalian Univ Technol, Dalian 116024, Peoples R China

Recommended Citation:
Fan, Wenjie,Tan, Dazhi,Deng, Wei-Qiao. Acene-Modified Triphenylamine Dyes for Dye-Sensitized Solar Cells: A Computational Study[J]. CHEMPHYSCHEM,2012,13(8):2051-2060.
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